A new combined approach to investigate stacking faults in lamellar compounds - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Zeitschrift für Kristallographie - Proceedings Année : 2011

A new combined approach to investigate stacking faults in lamellar compounds

Résumé

A new combined approach based on DFT calculations and X-ray powder diffraction allowing the investigation of stacking faults is herein presented. In a first step, most probable stacking faults vectors are computed using first-principles calculations. The favoured layer translations are then considered for the crystal structure refinement using the DIFFaX+ program. As a test case, this method was validated on β-Ni(OH)2 lamellar structure in which the stacking faults have been unambiguously described. Some lamellar vanadophosphates have been investigated using this combined approach.

Domaines

Matériaux
Fichier non déposé

Dates et versions

hal-00824255 , version 1 (21-05-2013)

Identifiants

Citer

Romain Gautier, Eric Furet, Régis Gautier, Nathalie Audebrand, Eric Le Fur. A new combined approach to investigate stacking faults in lamellar compounds. Zeitschrift für Kristallographie - Proceedings, 2011, 1, pp.49-54. ⟨10.1524/zkpr.2011.0007⟩. ⟨hal-00824255⟩
98 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More